N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide

C18H13BrN4O2 — CID 126796401

IUPACN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)c1cc2ccccc2o1
InChIInChI=1S/C18H13BrN4O2/c19-13-7-5-11(6-8-13)17-21-16(22-23-17)10-20-18(24)15-9-12-3-1-2-4-14(12)25-15/h1-9H,10H2,(H,20,24)(H,21,22,23)
InChIKeyXYPMNECYFUCEGQ-UHFFFAOYSA-N
MW397.23 g/mol
LogP3.91
Rot. Bonds4

About N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide

N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 126796401) has the molecular formula C18H13BrN4O2 and a molecular weight of 397.23 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide
PubChem CID126796401
Molecular FormulaC18H13BrN4O2
Molecular Weight397.23 g/mol
Exact Mass396.02
IUPAC NameN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)c1cc2ccccc2o1
InChIInChI=1S/C18H13BrN4O2/c19-13-7-5-11(6-8-13)17-21-16(22-23-17)10-20-18(24)15-9-12-3-1-2-4-14(12)25-15/h1-9H,10H2,(H,20,24)(H,21,22,23)
InChIKeyXYPMNECYFUCEGQ-UHFFFAOYSA-N
XLogP3.91
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromophenyl)ethyl]-1-benzofuran-2-carboxamide
CID 112529204
(2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 119315527
N-(1-benzofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 86994462
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide
CID 119315533
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
N-[(4-acetylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 20677387
N-[(3-bromothiophen-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 78985913
3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119769691
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 47344961
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119769685
4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569669
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-benzofuran-2-carboxamide
CID 86836271

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide (CID 126796401) is N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide is O=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)c1cc2ccccc2o1.
What is the InChIKey of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is XYPMNECYFUCEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O2/c19-13-7-5-11(6-8-13)17-21-16(22-23-17)10-20-18(24)15-9-12-3-1-2-4-14(12)25-15/h1-9H,10H2,(H,20,24)(H,21,22,23).
What are the key properties of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide?
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 397.23 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126796401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).